[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate

C12H18O3 — CID 21140232

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@@]1(C)C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-10-5-8-9(14)6-12(10,4)11(8,2)3/h8,10H,5-6H2,1-4H3/t8-,10-,12-/m1/s1
InChIKeyLJJDMLPORNJBCT-HLUHBDAQSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate

[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 21140232) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID21140232
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@@]1(C)C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-10-5-8-9(14)6-12(10,4)11(8,2)3/h8,10H,5-6H2,1-4H3/t8-,10-,12-/m1/s1
InChIKeyLJJDMLPORNJBCT-HLUHBDAQSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate (CID 21140232) is [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is LJJDMLPORNJBCT-HLUHBDAQSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(13)15-10-5-8-9(14)6-12(10,4)11(8,2)3/h8,10H,5-6H2,1-4H3/t8-,10-,12-/m1/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 21140232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).